Hmdb loader

Showing metabocard for Propylbenzene (HMDB0059877)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-03-07 21:34:30 UTC
Update Date2022-03-07 03:17:37 UTC
HMDB IDHMDB0059877
Secondary Accession Numbers
  • HMDB59877
Metabolite Identification
Common NamePropylbenzene
DescriptionPropylbenzene, also known as 1-phenylpropane or isocumene, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Propylbenzene is possibly neutral. These are aromatic compounds containing a benzene substituted at one or more positions.
Structure
Data?1563865986
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059877 (Propylbenzene)

  Mrv1652309272007392D          

  9  9  0  0  0  0            999 V2000
    0.5802    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339    0.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5802    0.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947    0.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4377    1.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0059877 (Propylbenzene)

HMDB0059877
     RDKit          3D
Propylbenzene
 21 21  0  0  0  0  0  0  0  0999 V2000
    3.2332    0.1234    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7463    0.1800    0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515   -0.2267   -0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4834   -0.1452   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969   -1.2584    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375   -1.1697    0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1282    0.0225    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5173    1.1318   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1652    1.0345   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456    1.0476    0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4503    0.0569   -0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7002   -0.7228    0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4335   -0.4553    1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5056    1.2278    0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    0.5249   -1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454   -1.2279   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5238   -2.1643    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9634   -2.0139    0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1832    0.0722    0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0328    2.0763   -0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6288    1.8866   -1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
M  END
Download

3D SDF for HMDB0059877 (Propylbenzene)

  Mrv1652309272007392D          

  9  9  0  0  0  0            999 V2000
    0.5802    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339    0.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5802    0.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947    0.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4377    1.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059877

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3

> <INCHI_KEY>
ODLMAHJVESYWTB-UHFFFAOYSA-N

> <FORMULA>
C9H12

> <MOLECULAR_WEIGHT>
120.1916

> <EXACT_MASS>
120.093900384

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.971669539084042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propylbenzene

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
3.3758045353333332

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
40.3012

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propylbenzene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0059877 (Propylbenzene)

HMDB0059877
     RDKit          3D
Propylbenzene
 21 21  0  0  0  0  0  0  0  0999 V2000
    3.2332    0.1234    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7463    0.1800    0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515   -0.2267   -0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4834   -0.1452   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969   -1.2584    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375   -1.1697    0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1282    0.0225    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5173    1.1318   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1652    1.0345   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456    1.0476    0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4503    0.0569   -0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7002   -0.7228    0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4335   -0.4553    1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5056    1.2278    0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    0.5249   -1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454   -1.2279   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5238   -2.1643    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9634   -2.0139    0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1832    0.0722    0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0328    2.0763   -0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6288    1.8866   -1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
M  END
Download

PDB for HMDB0059877 (Propylbenzene)

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0       1.083   3.602   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.250   2.832   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.250   1.292   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.083   0.522   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.417   1.292   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.417   2.832   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.750   3.602   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.084   2.832   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.417   3.602   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
Download

3D PDB for HMDB0059877 (Propylbenzene)

COMPND    HMDB0059877
HETATM    1  C1  UNL     1       3.233   0.123   0.242  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.746   0.180   0.507  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.952  -0.227  -0.732  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.483  -0.145  -0.390  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.097  -1.258   0.124  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.438  -1.170   0.439  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.128   0.022   0.233  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.517   1.132  -0.279  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.165   1.034  -0.594  1.00  0.00           C  
HETATM   10  H1  UNL     1       3.746   1.048   0.606  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.450   0.057  -0.849  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.700  -0.723   0.806  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.434  -0.455   1.350  1.00  0.00           H  
HETATM   14  H5  UNL     1       1.506   1.228   0.777  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.149   0.525  -1.533  1.00  0.00           H  
HETATM   16  H7  UNL     1       1.245  -1.228  -1.085  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.524  -2.164   0.268  1.00  0.00           H  
HETATM   18  H9  UNL     1      -2.963  -2.014   0.844  1.00  0.00           H  
HETATM   19  H10 UNL     1      -4.183   0.072   0.487  1.00  0.00           H  
HETATM   20  H11 UNL     1      -3.033   2.076  -0.450  1.00  0.00           H  
HETATM   21  H12 UNL     1      -0.629   1.887  -1.005  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5    5    9
CONECT    5    6   17
CONECT    6    7    7   18
CONECT    7    8   19
CONECT    8    9    9   20
CONECT    9   21
END
Download

SMILES for HMDB0059877 (Propylbenzene)

CCCC1=CC=CC=C1
Download

INCHI for HMDB0059877 (Propylbenzene)

InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
1-PhenylpropaneChEBI
1-PropylbenzeneChEBI
IsocumeneChEBI
N-PropylbenzeneChEBI
PhenylpropaneChEBI
N-Propylbenzene ion (1+)HMDB
Chemical FormulaC9H12
Average Molecular Weight120.1916
Monoisotopic Molecular Weight120.093900384
IUPAC Namepropylbenzene
Traditional Namepropylbenzene
CAS Registry NumberNot Available
SMILES
CCCC1=CC=CC=C1
InChI Identifier
InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
InChI KeyODLMAHJVESYWTB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPropylbenzene
METLIN IDNot Available
PubChem Compound7668
PDB IDNot Available
ChEBI ID42630
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available